H LATTICE,NONEQUIV.ATOMS 3 193 P63/mcm MODE OF CALC=RELA unit=bohr 9.170841 9.170841 20.535654 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.36 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.00000000 -2: X=0.66666666 Y=0.33333333 Z=0.50000000 -2: X=0.33333334 Y=0.66666667 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 1.80 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38330000 Y=0.00000000 Z=0.09497000 MULT=12 ISPLIT= 8 -3: X=0.61670000 Y=0.00000000 Z=0.90503000 -3: X=0.38330000 Y=0.38330000 Z=0.59497000 -3: X=0.61670000 Y=0.61670000 Z=0.40503000 -3: X=0.00000000 Y=0.38330000 Z=0.09497000 -3: X=0.00000000 Y=0.61670000 Z=0.90503000 -3: X=0.61670000 Y=0.00000000 Z=0.59497000 -3: X=0.38330000 Y=0.00000000 Z=0.40503000 -3: X=0.61670000 Y=0.61670000 Z=0.09497000 -3: X=0.38330000 Y=0.38330000 Z=0.90503000 -3: X=0.00000000 Y=0.61670000 Z=0.59497000 -3: X=0.00000000 Y=0.38330000 Z=0.40503000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000